[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid

C26H32N4O6 — CID 174231975

IUPAC[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
SMILESCCCCOc1nc(CO)c(NC(=O)O)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C26H32N4O6/c1-4-5-14-36-25-27-22(17-31)23(28-26(32)33)24(29-25)30(15-18-6-10-20(34-2)11-7-18)16-19-8-12-21(35-3)13-9-19/h6-13,28,31H,4-5,14-17H2,1-3H3,(H,32,33)
InChIKeyOGGXCTJRUAIZCW-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.46
Rot. Bonds13

About [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid

[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid (PubChem CID 174231975) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
PubChem CID174231975
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
SMILESCCCCOc1nc(CO)c(NC(=O)O)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C26H32N4O6/c1-4-5-14-36-25-27-22(17-31)23(28-26(32)33)24(29-25)30(15-18-6-10-20(34-2)11-7-18)16-19-8-12-21(35-3)13-9-19/h6-13,28,31H,4-5,14-17H2,1-3H3,(H,32,33)
InChIKeyOGGXCTJRUAIZCW-UHFFFAOYSA-N
XLogP4.46
TPSA126.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate
CID 164596663
7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777682
4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
CID 149353681
3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
CID 20691593
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
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
ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate
CID 171429787
[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
ethyl N-[4-amino-2-[ethyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]carbamate
CID 110180031
N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132710468
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
methyl 3-[bis[(4-methoxyphenyl)methyl]amino]-5,6,7,8-tetrahydroquinoxaline-2-carboxylate
CID 176803994

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid?
The IUPAC name of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid (CID 174231975) is [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid?
The canonical SMILES for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid is CCCCOc1nc(CO)c(NC(=O)O)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.
What is the InChIKey of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid?
The InChIKey is OGGXCTJRUAIZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-4-5-14-36-25-27-22(17-31)23(28-26(32)33)24(29-25)30(15-18-6-10-20(34-2)11-7-18)16-19-8-12-21(35-3)13-9-19/h6-13,28,31H,4-5,14-17H2,1-3H3,(H,32,33).
What are the key properties of [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid?
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid has a molecular weight of 496.56 g/mol, XLogP of 4.46, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 174231975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).