N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine

C18H31N5 — CID 56897788

IUPACN'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1nc(CC2CC2)nc2c1CCN(C)CC2
InChIInChI=1S/C18H31N5/c1-21(2)11-12-23(4)18-15-7-9-22(3)10-8-16(15)19-17(20-18)13-14-5-6-14/h14H,5-13H2,1-4H3
InChIKeyHGZVVRVZMQFNNX-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.46
Rot. Bonds6

About N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 56897788) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID56897788
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC NameN'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1nc(CC2CC2)nc2c1CCN(C)CC2
InChIInChI=1S/C18H31N5/c1-21(2)11-12-23(4)18-15-7-9-22(3)10-8-16(15)19-17(20-18)13-14-5-6-14/h14H,5-13H2,1-4H3
InChIKeyHGZVVRVZMQFNNX-UHFFFAOYSA-N
XLogP1.46
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 56897788) is N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1nc(CC2CC2)nc2c1CCN(C)CC2.
What is the InChIKey of N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is HGZVVRVZMQFNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-21(2)11-12-23(4)18-15-7-9-22(3)10-8-16(15)19-17(20-18)13-14-5-6-14/h14H,5-13H2,1-4H3.
What are the key properties of N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 317.48 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopropylmethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 56897788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).