1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea

C23H28N6O2 — CID 11441554

IUPAC1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C23H28N6O2/c1-23(2,3)29-22(30)26-17-11-9-16(10-12-17)19-18(27-21(25)28-20(19)24)14-31-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H2,26,29,30)(H4,24,25,27,28)
InChIKeyMLBYOWASRACYDH-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.94
Rot. Bonds6

About 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea

1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea (PubChem CID 11441554) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea
PubChem CID11441554
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C23H28N6O2/c1-23(2,3)29-22(30)26-17-11-9-16(10-12-17)19-18(27-21(25)28-20(19)24)14-31-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H2,26,29,30)(H4,24,25,27,28)
InChIKeyMLBYOWASRACYDH-UHFFFAOYSA-N
XLogP3.94
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea (CID 11441554) is 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea is CC(C)(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea?
The InChIKey is MLBYOWASRACYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(2,3)29-22(30)26-17-11-9-16(10-12-17)19-18(27-21(25)28-20(19)24)14-31-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H2,26,29,30)(H4,24,25,27,28).
What are the key properties of 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea?
1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea has a molecular weight of 420.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 11441554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).