tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate

C39H58N6O5 — CID 164596663

IUPACtert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate
SMILESCCCCOc1nc(CNCCCCCN2CCCC2)c(NC(=O)OC(C)(C)C)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C39H58N6O5/c1-7-8-26-49-37-41-34(27-40-22-10-9-11-23-44-24-12-13-25-44)35(42-38(46)50-39(2,3)4)36(43-37)45(28-30-14-18-32(47-5)19-15-30)29-31-16-20-33(48-6)21-17-31/h14-21,40H,7-13,22-29H2,1-6H3,(H,42,46)
InChIKeySVHNLDMMIRVTNI-UHFFFAOYSA-N
MW690.93 g/mol
LogP7.58
Rot. Bonds20

About tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate

tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate (PubChem CID 164596663) has the molecular formula C39H58N6O5 and a molecular weight of 690.93 g/mol. Its IUPAC name is tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate
PubChem CID164596663
Molecular FormulaC39H58N6O5
Molecular Weight690.93 g/mol
Exact Mass690.45
IUPAC Nametert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate
SMILESCCCCOc1nc(CNCCCCCN2CCCC2)c(NC(=O)OC(C)(C)C)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C39H58N6O5/c1-7-8-26-49-37-41-34(27-40-22-10-9-11-23-44-24-12-13-25-44)35(42-38(46)50-39(2,3)4)36(43-37)45(28-30-14-18-32(47-5)19-15-30)29-31-16-20-33(48-6)21-17-31/h14-21,40H,7-13,22-29H2,1-6H3,(H,42,46)
InChIKeySVHNLDMMIRVTNI-UHFFFAOYSA-N
XLogP7.58
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
CID 174231975
4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
CID 149353681
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
CID 22500480
tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate
CID 157021967
4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one
CID 151334644
tert-butyl N-[5-[(2-pyrrolidin-1-ylethylamino)methyl]-2-pyridinyl]carbamate
CID 150097350
8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 164596717
2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 158626761
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanol
CID 157021982
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate
CID 157021755
tert-butyl N-[4-[2-[5-[(4-morpholin-4-ylbutylamino)methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208295
2-(heptylamino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 54814460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate (CID 164596663) is tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate is CCCCOc1nc(CNCCCCCN2CCCC2)c(NC(=O)OC(C)(C)C)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.
What is the InChIKey of tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate?
The InChIKey is SVHNLDMMIRVTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N6O5/c1-7-8-26-49-37-41-34(27-40-22-10-9-11-23-44-24-12-13-25-44)35(42-38(46)50-39(2,3)4)36(43-37)45(28-30-14-18-32(47-5)19-15-30)29-31-16-20-33(48-6)21-17-31/h14-21,40H,7-13,22-29H2,1-6H3,(H,42,46).
What are the key properties of tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate?
tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate has a molecular weight of 690.93 g/mol, XLogP of 7.58, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 164596663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).