4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde

C37H45N5O4 — CID 149353681

IUPAC4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
SMILESCCCCOc1nc(NCc2ccc(CN3CCCC3)cc2)c(C=O)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C37H45N5O4/c1-4-5-22-46-37-39-35(38-23-28-8-10-29(11-9-28)24-41-20-6-7-21-41)34(27-43)36(40-37)42(25-30-12-16-32(44-2)17-13-30)26-31-14-18-33(45-3)19-15-31/h8-19,27H,4-7,20-26H2,1-3H3,(H,38,39,40)
InChIKeyYGNFPWNTBPXCKZ-UHFFFAOYSA-N
MW623.80 g/mol
LogP6.90
Rot. Bonds17

About 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde

4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde (PubChem CID 149353681) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
PubChem CID149353681
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC Name4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
SMILESCCCCOc1nc(NCc2ccc(CN3CCCC3)cc2)c(C=O)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C37H45N5O4/c1-4-5-22-46-37-39-35(38-23-28-8-10-29(11-9-28)24-41-20-6-7-21-41)34(27-43)36(40-37)42(25-30-12-16-32(44-2)17-13-30)26-31-14-18-33(45-3)19-15-31/h8-19,27H,4-7,20-26H2,1-3H3,(H,38,39,40)
InChIKeyYGNFPWNTBPXCKZ-UHFFFAOYSA-N
XLogP6.90
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
[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 N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate
CID 164596663
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
6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139540664
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
CID 174231975
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717
2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 139540662
7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777682
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate
CID 164596563

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde (CID 149353681) is 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde is CCCCOc1nc(NCc2ccc(CN3CCCC3)cc2)c(C=O)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.
What is the InChIKey of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde?
The InChIKey is YGNFPWNTBPXCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-4-5-22-46-37-39-35(38-23-28-8-10-29(11-9-28)24-41-20-6-7-21-41)34(27-43)36(40-37)42(25-30-12-16-32(44-2)17-13-30)26-31-14-18-33(45-3)19-15-31/h8-19,27H,4-7,20-26H2,1-3H3,(H,38,39,40).
What are the key properties of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde?
4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde has a molecular weight of 623.80 g/mol, XLogP of 6.90, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 149353681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).