N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C19H33N5 — CID 97320246

IUPACN-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC(C)[C@H](CNc1ncnc2c1CCCCC2)N1CCN(C)CC1
InChIInChI=1S/C19H33N5/c1-15(2)18(24-11-9-23(3)10-12-24)13-20-19-16-7-5-4-6-8-17(16)21-14-22-19/h14-15,18H,4-13H2,1-3H3,(H,20,21,22)/t18-/m0/s1
InChIKeyJZOYTYQRXQEHMY-SFHVURJKSA-N
MW331.51 g/mol
LogP2.43
Rot. Bonds5

About N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 97320246) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID97320246
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC NameN-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC(C)[C@H](CNc1ncnc2c1CCCCC2)N1CCN(C)CC1
InChIInChI=1S/C19H33N5/c1-15(2)18(24-11-9-23(3)10-12-24)13-20-19-16-7-5-4-6-8-17(16)21-14-22-19/h14-15,18H,4-13H2,1-3H3,(H,20,21,22)/t18-/m0/s1
InChIKeyJZOYTYQRXQEHMY-SFHVURJKSA-N
XLogP2.43
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 97320246) is N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CC(C)[C@H](CNc1ncnc2c1CCCCC2)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is JZOYTYQRXQEHMY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H33N5/c1-15(2)18(24-11-9-23(3)10-12-24)13-20-19-16-7-5-4-6-8-17(16)21-14-22-19/h14-15,18H,4-13H2,1-3H3,(H,20,21,22)/t18-/m0/s1.
What are the key properties of N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 331.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 97320246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).