N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide

C23H27N5O2 — CID 11211892

IUPACN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C23H27N5O2/c1-15(2)12-20(29)26-18-10-8-17(9-11-18)21-19(27-23(25)28-22(21)24)14-30-13-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,26,29)(H4,24,25,27,28)
InChIKeyQGKYEEPHMFVUEN-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.01
Rot. Bonds8

About N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide (PubChem CID 11211892) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide
PubChem CID11211892
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C23H27N5O2/c1-15(2)12-20(29)26-18-10-8-17(9-11-18)21-19(27-23(25)28-22(21)24)14-30-13-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,26,29)(H4,24,25,27,28)
InChIKeyQGKYEEPHMFVUEN-UHFFFAOYSA-N
XLogP4.01
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide (CID 11211892) is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1.
What is the InChIKey of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide?
The InChIKey is QGKYEEPHMFVUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-15(2)12-20(29)26-18-10-8-17(9-11-18)21-19(27-23(25)28-22(21)24)14-30-13-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,26,29)(H4,24,25,27,28).
What are the key properties of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide?
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide has a molecular weight of 405.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 11211892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).