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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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).