7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one

C16H21N7O2 — CID 123910473

IUPAC7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
SMILESCn1cc(-c2nc(NC3CCCCC3N)nc3c2C(=O)NCO3)cn1
InChIInChI=1S/C16H21N7O2/c1-23-7-9(6-19-23)13-12-14(24)18-8-25-15(12)22-16(21-13)20-11-5-3-2-4-10(11)17/h6-7,10-11H,2-5,8,17H2,1H3,(H,18,24)(H,20,21,22)
InChIKeyXIXIHDAKVARUJW-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.64
Rot. Bonds3

About 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one

7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 123910473) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID123910473
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
SMILESCn1cc(-c2nc(NC3CCCCC3N)nc3c2C(=O)NCO3)cn1
InChIInChI=1S/C16H21N7O2/c1-23-7-9(6-19-23)13-12-14(24)18-8-25-15(12)22-16(21-13)20-11-5-3-2-4-10(11)17/h6-7,10-11H,2-5,8,17H2,1H3,(H,18,24)(H,20,21,22)
InChIKeyXIXIHDAKVARUJW-UHFFFAOYSA-N
XLogP0.64
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-((1R,2S)-2-(tert-butoxycarbonylamino)cyclohexylamino)-4-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyrimidine-5-carboxylate
CID 67238013
methyl 2-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
CID 68324896
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
CID 73505717
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
CID 73505719
methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
CID 118281725
2-[(2-aminocyclohexyl)amino]-4-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
CID 123319152
N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110084610
N-(2-((6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)-2-methoxynicotinamide
CID 122289693
2-methoxy-N-(2-((6-(3-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)nicotinamide
CID 122328406
N-benzyl-2-[(2R)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 124373280
N-benzyl-2-[(2S)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 124373281
2-ethoxy-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]pyridine-3-carboxamide
CID 177886465

Frequently Asked Questions

What is the IUPAC name of 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one (CID 123910473) is 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one is Cn1cc(-c2nc(NC3CCCCC3N)nc3c2C(=O)NCO3)cn1.
What is the InChIKey of 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is XIXIHDAKVARUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-23-7-9(6-19-23)13-12-14(24)18-8-25-15(12)22-16(21-13)20-11-5-3-2-4-10(11)17/h6-7,10-11H,2-5,8,17H2,1H3,(H,18,24)(H,20,21,22).
What are the key properties of 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 343.39 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-aminocyclohexyl)amino]-5-(1-methylpyrazol-4-yl)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 123910473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).