1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea

C17H26N8O2 — CID 164639915

IUPAC1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea
SMILESCN(C)c1ccnc(NC(=O)NC[C@H]2OCCN(C)[C@@H]2c2cnn(C)c2)n1
InChIInChI=1S/C17H26N8O2/c1-23(2)14-5-6-18-16(21-14)22-17(26)19-10-13-15(24(3)7-8-27-13)12-9-20-25(4)11-12/h5-6,9,11,13,15H,7-8,10H2,1-4H3,(H2,18,19,21,22,26)/t13-,15-/m1/s1
InChIKeyBZELPIQHQIDABF-UKRRQHHQSA-N
MW374.45 g/mol
LogP0.47
Rot. Bonds5

About 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea

1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea (PubChem CID 164639915) has the molecular formula C17H26N8O2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea
PubChem CID164639915
Molecular FormulaC17H26N8O2
Molecular Weight374.45 g/mol
Exact Mass374.22
IUPAC Name1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea
SMILESCN(C)c1ccnc(NC(=O)NC[C@H]2OCCN(C)[C@@H]2c2cnn(C)c2)n1
InChIInChI=1S/C17H26N8O2/c1-23(2)14-5-6-18-16(21-14)22-17(26)19-10-13-15(24(3)7-8-27-13)12-9-20-25(4)11-12/h5-6,9,11,13,15H,7-8,10H2,1-4H3,(H2,18,19,21,22,26)/t13-,15-/m1/s1
InChIKeyBZELPIQHQIDABF-UKRRQHHQSA-N
XLogP0.47
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea?
The IUPAC name of 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea (CID 164639915) is 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea is CN(C)c1ccnc(NC(=O)NC[C@H]2OCCN(C)[C@@H]2c2cnn(C)c2)n1.
What is the InChIKey of 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea?
The InChIKey is BZELPIQHQIDABF-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H26N8O2/c1-23(2)14-5-6-18-16(21-14)22-17(26)19-10-13-15(24(3)7-8-27-13)12-9-20-25(4)11-12/h5-6,9,11,13,15H,7-8,10H2,1-4H3,(H2,18,19,21,22,26)/t13-,15-/m1/s1.
What are the key properties of 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea?
1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea has a molecular weight of 374.45 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]urea is sourced from PubChem (CID 164639915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).