(4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one

C17H19N5O2 — CID 58496175

IUPAC(4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one
SMILESCNc1nc(Nc2ccc3c(c2)[C@@H]2NC(=O)CO[C@@H]2C3)ncc1C
InChIInChI=1S/C17H19N5O2/c1-9-7-19-17(22-16(9)18-2)20-11-4-3-10-5-13-15(12(10)6-11)21-14(23)8-24-13/h3-4,6-7,13,15H,5,8H2,1-2H3,(H,21,23)(H2,18,19,20,22)/t13-,15+/m1/s1
InChIKeyQJQQMVGWUNCUQN-HIFRSBDPSA-N
MW325.37 g/mol
LogP1.68
Rot. Bonds3

About (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one

(4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one (PubChem CID 58496175) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one
PubChem CID58496175
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one
SMILESCNc1nc(Nc2ccc3c(c2)[C@@H]2NC(=O)CO[C@@H]2C3)ncc1C
InChIInChI=1S/C17H19N5O2/c1-9-7-19-17(22-16(9)18-2)20-11-4-3-10-5-13-15(12(10)6-11)21-14(23)8-24-13/h3-4,6-7,13,15H,5,8H2,1-2H3,(H,21,23)(H2,18,19,20,22)/t13-,15+/m1/s1
InChIKeyQJQQMVGWUNCUQN-HIFRSBDPSA-N
XLogP1.68
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(8bR)-7-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 58496181
(3aS,8bR)-7-[[5-methyl-4-[(2,2,4-trimethyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 45256908
(3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 45256192
4-N,5-dimethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;ethane
CID 91476448
5-methyl-4-N-(3-methyl-2,3-dihydro-1H-inden-5-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 59777611
N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58496226
2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-4-N,5-dimethylpyrimidine-2,4-diamine
CID 91492484
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 160708060
4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 25066178
7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-2H-naphthalen-1-one
CID 58956294
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one (CID 58496175) is (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one is CNc1nc(Nc2ccc3c(c2)[C@@H]2NC(=O)CO[C@@H]2C3)ncc1C.
What is the InChIKey of (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one?
The InChIKey is QJQQMVGWUNCUQN-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-9-7-19-17(22-16(9)18-2)20-11-4-3-10-5-13-15(12(10)6-11)21-14(23)8-24-13/h3-4,6-7,13,15H,5,8H2,1-2H3,(H,21,23)(H2,18,19,20,22)/t13-,15+/m1/s1.
What are the key properties of (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one?
(4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one has a molecular weight of 325.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one is sourced from PubChem (CID 58496175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).