N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine

C18H29N7O — CID 56885438

IUPACN',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine
SMILESCc1nc2c(c(NCCN(C)C)n1)CCN(c1noc(C(C)C)n1)CC2
InChIInChI=1S/C18H29N7O/c1-12(2)17-22-18(23-26-17)25-9-6-14-15(7-10-25)20-13(3)21-16(14)19-8-11-24(4)5/h12H,6-11H2,1-5H3,(H,19,20,21)
InChIKeyHKMWHJBUODLJJE-UHFFFAOYSA-N
MW359.48 g/mol
LogP1.87
Rot. Bonds6

About N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine (PubChem CID 56885438) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine
PubChem CID56885438
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC NameN',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine
SMILESCc1nc2c(c(NCCN(C)C)n1)CCN(c1noc(C(C)C)n1)CC2
InChIInChI=1S/C18H29N7O/c1-12(2)17-22-18(23-26-17)25-9-6-14-15(7-10-25)20-13(3)21-16(14)19-8-11-24(4)5/h12H,6-11H2,1-5H3,(H,19,20,21)
InChIKeyHKMWHJBUODLJJE-UHFFFAOYSA-N
XLogP1.87
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine with MolForge

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Related Compounds

5-Cyclopropyl-3-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133460446
1-{[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 46988620
N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56895551
N-cyclopropyl-2-ethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897811
2-(cyclopropylmethyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56898706
1-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine
CID 56906575
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3-piperidinyl]methyl}-2-pyrrolidinone dihydrochloride
CID 56911504
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 56913427
2-cyclopentyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56913668
2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70752777
N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 71933051
N-[2-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]acetamide
CID 97515571

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine (CID 56885438) is N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine is Cc1nc2c(c(NCCN(C)C)n1)CCN(c1noc(C(C)C)n1)CC2.
What is the InChIKey of N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine?
The InChIKey is HKMWHJBUODLJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-12(2)17-22-18(23-26-17)25-9-6-14-15(7-10-25)20-13(3)21-16(14)19-8-11-24(4)5/h12H,6-11H2,1-5H3,(H,19,20,21).
What are the key properties of N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine has a molecular weight of 359.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-methyl-7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 56885438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).