N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C14H20N6O2S — CID 56911785

IUPACN-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3ncc[nH]3)n1)CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C14H20N6O2S/c1-10-18-12-4-8-20(23(2,21)22)7-3-11(12)14(19-10)17-9-13-15-5-6-16-13/h5-6H,3-4,7-9H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyRGRYJZGHXKJXAG-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.48
Rot. Bonds4

About N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56911785) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56911785
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3ncc[nH]3)n1)CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C14H20N6O2S/c1-10-18-12-4-8-20(23(2,21)22)7-3-11(12)14(19-10)17-9-13-15-5-6-16-13/h5-6H,3-4,7-9H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyRGRYJZGHXKJXAG-UHFFFAOYSA-N
XLogP0.48
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-2,5-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 75510060
2-methyl-N-(2-methyl-2-methylsulfonylpropyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133461644
N-cyclopropyl-7-methylsulfonyl-2-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97413484
4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 56896743
6-(1H-imidazol-2-ylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861014
2-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133462208
3-chloro-N-(1H-imidazol-2-ylmethyl)pyridin-2-amine
CID 64531503
N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide
CID 119111794
N-(1H-imidazol-2-ylmethyl)-6-methoxy-5-methylpyrimidin-4-amine
CID 66327904
4-chloro-6-[2-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 106196793
N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 56914269
6-chloro-N-(1H-imidazol-2-ylmethyl)-5-propan-2-ylpyrimidin-4-amine
CID 106195237

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56911785) is N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCc3ncc[nH]3)n1)CCN(S(C)(=O)=O)CC2.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is RGRYJZGHXKJXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-10-18-12-4-8-20(23(2,21)22)7-3-11(12)14(19-10)17-9-13-15-5-6-16-13/h5-6H,3-4,7-9H2,1-2H3,(H,15,16)(H,17,18,19).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 336.42 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2-methyl-7-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56911785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).