1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea

C22H26N6O2 — CID 11154001

IUPAC1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C22H26N6O2/c1-14(2)25-22(29)26-17-10-8-16(9-11-17)19-18(27-21(24)28-20(19)23)13-30-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,25,26,29)(H4,23,24,27,28)
InChIKeyWRFODILBPBFVTC-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea

1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea (PubChem CID 11154001) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea
PubChem CID11154001
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C22H26N6O2/c1-14(2)25-22(29)26-17-10-8-16(9-11-17)19-18(27-21(24)28-20(19)23)13-30-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,25,26,29)(H4,23,24,27,28)
InChIKeyWRFODILBPBFVTC-UHFFFAOYSA-N
XLogP3.55
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea (CID 11154001) is 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1.
What is the InChIKey of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is WRFODILBPBFVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14(2)25-22(29)26-17-10-8-16(9-11-17)19-18(27-21(24)28-20(19)23)13-30-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,25,26,29)(H4,23,24,27,28).
What are the key properties of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea?
1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 406.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 11154001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).