(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C16H19N5O2 — CID 118720584

IUPAC(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1nn(-c2ccncn2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C16H19N5O2/c1-16(2,7-22)19-15(23)13-11-6-9-5-10(9)14(11)21(20-13)12-3-4-17-8-18-12/h3-4,8-10,22H,5-7H2,1-2H3,(H,19,23)/t9-,10-/m1/s1
InChIKeyRAWXPASUOIJZQB-NXEZZACHSA-N
MW313.36 g/mol
LogP0.82
Rot. Bonds4

About (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 118720584) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID118720584
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1nn(-c2ccncn2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C16H19N5O2/c1-16(2,7-22)19-15(23)13-11-6-9-5-10(9)14(11)21(20-13)12-3-4-17-8-18-12/h3-4,8-10,22H,5-7H2,1-2H3,(H,19,23)/t9-,10-/m1/s1
InChIKeyRAWXPASUOIJZQB-NXEZZACHSA-N
XLogP0.82
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 118720584) is (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(CO)NC(=O)c1nn(-c2ccncn2)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is RAWXPASUOIJZQB-NXEZZACHSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-16(2,7-22)19-15(23)13-11-6-9-5-10(9)14(11)21(20-13)12-3-4-17-8-18-12/h3-4,8-10,22H,5-7H2,1-2H3,(H,19,23)/t9-,10-/m1/s1.
What are the key properties of (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 118720584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).