2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C16H23N5O3 — CID 95776941

IUPAC2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])C(C)(C)CN(C)C
InChIInChI=1S/C16H23N5O3/c1-11(16(2,3)10-19(4)5)17-14-13(21(23)24)15(22)20-9-7-6-8-12(20)18-14/h6-9,11,17H,10H2,1-5H3/t11-/m1/s1
InChIKeyDMMCISSAWYVZOO-LLVKDONJSA-N
MW333.39 g/mol
LogP1.99
Rot. Bonds6

About 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 95776941) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID95776941
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])C(C)(C)CN(C)C
InChIInChI=1S/C16H23N5O3/c1-11(16(2,3)10-19(4)5)17-14-13(21(23)24)15(22)20-9-7-6-8-12(20)18-14/h6-9,11,17H,10H2,1-5H3/t11-/m1/s1
InChIKeyDMMCISSAWYVZOO-LLVKDONJSA-N
XLogP1.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 95776941) is 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is C[C@@H](Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])C(C)(C)CN(C)C.
What is the InChIKey of 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DMMCISSAWYVZOO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-11(16(2,3)10-19(4)5)17-14-13(21(23)24)15(22)20-9-7-6-8-12(20)18-14/h6-9,11,17H,10H2,1-5H3/t11-/m1/s1.
What are the key properties of 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 333.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 95776941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).