1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea

C17H25N7O2 — CID 126825461

IUPAC1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCC(C)n1cc([C@@H]2OCC[C@H]2NC(=O)Nc2nccc(N(C)C)n2)cn1
InChIInChI=1S/C17H25N7O2/c1-11(2)24-10-12(9-19-24)15-13(6-8-26-15)20-17(25)22-16-18-7-5-14(21-16)23(3)4/h5,7,9-11,13,15H,6,8H2,1-4H3,(H2,18,20,21,22,25)/t13-,15+/m1/s1
InChIKeyGHRYSBIQNRMQOH-HIFRSBDPSA-N
MW359.43 g/mol
LogP1.97
Rot. Bonds5

About 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea

1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 126825461) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID126825461
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCC(C)n1cc([C@@H]2OCC[C@H]2NC(=O)Nc2nccc(N(C)C)n2)cn1
InChIInChI=1S/C17H25N7O2/c1-11(2)24-10-12(9-19-24)15-13(6-8-26-15)20-17(25)22-16-18-7-5-14(21-16)23(3)4/h5,7,9-11,13,15H,6,8H2,1-4H3,(H2,18,20,21,22,25)/t13-,15+/m1/s1
InChIKeyGHRYSBIQNRMQOH-HIFRSBDPSA-N
XLogP1.97
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea (CID 126825461) is 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea is CC(C)n1cc([C@@H]2OCC[C@H]2NC(=O)Nc2nccc(N(C)C)n2)cn1.
What is the InChIKey of 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is GHRYSBIQNRMQOH-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-11(2)24-10-12(9-19-24)15-13(6-8-26-15)20-17(25)22-16-18-7-5-14(21-16)23(3)4/h5,7,9-11,13,15H,6,8H2,1-4H3,(H2,18,20,21,22,25)/t13-,15+/m1/s1.
What are the key properties of 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea?
1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 359.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)pyrimidin-2-yl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 126825461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).