7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C19H33N5O — CID 97404682

IUPAC7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCC(C)Nc1nc2c(c(NC(C)C)n1)CCN(C[C@@H]1CCOC1)CC2
InChIInChI=1S/C19H33N5O/c1-13(2)20-18-16-5-8-24(11-15-7-10-25-12-15)9-6-17(16)22-19(23-18)21-14(3)4/h13-15H,5-12H2,1-4H3,(H2,20,21,22,23)/t15-/m0/s1
InChIKeyXWRITROSWQMLIS-HNNXBMFYSA-N
MW347.51 g/mol
LogP2.55
Rot. Bonds6

About 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 97404682) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID97404682
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCC(C)Nc1nc2c(c(NC(C)C)n1)CCN(C[C@@H]1CCOC1)CC2
InChIInChI=1S/C19H33N5O/c1-13(2)20-18-16-5-8-24(11-15-7-10-25-12-15)9-6-17(16)22-19(23-18)21-14(3)4/h13-15H,5-12H2,1-4H3,(H2,20,21,22,23)/t15-/m0/s1
InChIKeyXWRITROSWQMLIS-HNNXBMFYSA-N
XLogP2.55
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136891489
4-N-cyclopropyl-7-(oxan-4-yl)-2-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 97404664
4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134071858
4-N-[(1-methylpyrazol-4-yl)methyl]-7-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 95868942
1-(oxolan-3-ylmethyl)pyrrolidine
CID 66580688
4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595343
7-(cyclopropylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155855098
7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 95896058
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-propan-2-ylpyrimidine
CID 136512880
N,4-dimethyl-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 115303950
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine
CID 131658058
1-(oxolan-3-ylmethyl)pyrrolidin-3-one
CID 62823822

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 97404682) is 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CC(C)Nc1nc2c(c(NC(C)C)n1)CCN(C[C@@H]1CCOC1)CC2.
What is the InChIKey of 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is XWRITROSWQMLIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-13(2)20-18-16-5-8-24(11-15-7-10-25-12-15)9-6-17(16)22-19(23-18)21-14(3)4/h13-15H,5-12H2,1-4H3,(H2,20,21,22,23)/t15-/m0/s1.
What are the key properties of 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 347.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 97404682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).