(2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine

C16H29N5 — CID 95868473

IUPAC(2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine
SMILESCCN(C)C[C@H](C)CNc1nc(C)nc2c1CCNCC2
InChIInChI=1S/C16H29N5/c1-5-21(4)11-12(2)10-18-16-14-6-8-17-9-7-15(14)19-13(3)20-16/h12,17H,5-11H2,1-4H3,(H,18,19,20)/t12-/m1/s1
InChIKeyOVZFJUQURSYGJQ-GFCCVEGCSA-N
MW291.44 g/mol
LogP1.47
Rot. Bonds6

About (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine

(2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine (PubChem CID 95868473) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound Name(2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine
PubChem CID95868473
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name(2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine
SMILESCCN(C)C[C@H](C)CNc1nc(C)nc2c1CCNCC2
InChIInChI=1S/C16H29N5/c1-5-21(4)11-12(2)10-18-16-14-6-8-17-9-7-15(14)19-13(3)20-16/h12,17H,5-11H2,1-4H3,(H,18,19,20)/t12-/m1/s1
InChIKeyOVZFJUQURSYGJQ-GFCCVEGCSA-N
XLogP1.47
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine?
The IUPAC name of (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine (CID 95868473) is (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine.
What is the SMILES notation for (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine?
The canonical SMILES for (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine is CCN(C)C[C@H](C)CNc1nc(C)nc2c1CCNCC2.
What is the InChIKey of (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine?
The InChIKey is OVZFJUQURSYGJQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H29N5/c1-5-21(4)11-12(2)10-18-16-14-6-8-17-9-7-15(14)19-13(3)20-16/h12,17H,5-11H2,1-4H3,(H,18,19,20)/t12-/m1/s1.
What are the key properties of (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine?
(2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine has a molecular weight of 291.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 95868473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).