5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine

C12H22ClN5 — CID 164639407

IUPAC5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine
SMILESCC(C)C[C@@H](CNc1ncnc(N)c1Cl)N(C)C
InChIInChI=1S/C12H22ClN5/c1-8(2)5-9(18(3)4)6-15-12-10(13)11(14)16-7-17-12/h7-9H,5-6H2,1-4H3,(H3,14,15,16,17)/t9-/m0/s1
InChIKeyYZJUEEVLAPPXAI-VIFPVBQESA-N
MW271.80 g/mol
LogP2.10
Rot. Bonds6

About 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine

5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine (PubChem CID 164639407) has the molecular formula C12H22ClN5 and a molecular weight of 271.80 g/mol. Its IUPAC name is 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine
PubChem CID164639407
Molecular FormulaC12H22ClN5
Molecular Weight271.80 g/mol
Exact Mass271.16
IUPAC Name5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine
SMILESCC(C)C[C@@H](CNc1ncnc(N)c1Cl)N(C)C
InChIInChI=1S/C12H22ClN5/c1-8(2)5-9(18(3)4)6-15-12-10(13)11(14)16-7-17-12/h7-9H,5-6H2,1-4H3,(H3,14,15,16,17)/t9-/m0/s1
InChIKeyYZJUEEVLAPPXAI-VIFPVBQESA-N
XLogP2.10
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine (CID 164639407) is 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine is CC(C)C[C@@H](CNc1ncnc(N)c1Cl)N(C)C.
What is the InChIKey of 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine?
The InChIKey is YZJUEEVLAPPXAI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22ClN5/c1-8(2)5-9(18(3)4)6-15-12-10(13)11(14)16-7-17-12/h7-9H,5-6H2,1-4H3,(H3,14,15,16,17)/t9-/m0/s1.
What are the key properties of 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine?
5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine has a molecular weight of 271.80 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(2S)-2-(dimethylamino)-4-methylpentyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 164639407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).