4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C20H29ClN6 — CID 123154364

IUPAC4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCC(C)CCNc1cc(-c2nc(NC3CCC(N)CC3)ncc2Cl)ccn1
InChIInChI=1S/C20H29ClN6/c1-13(2)7-9-23-18-11-14(8-10-24-18)19-17(21)12-25-20(27-19)26-16-5-3-15(22)4-6-16/h8,10-13,15-16H,3-7,9,22H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyLUHHICVSESCZTO-UHFFFAOYSA-N
MW388.95 g/mol
LogP4.33
Rot. Bonds7

About 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 123154364) has the molecular formula C20H29ClN6 and a molecular weight of 388.95 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID123154364
Molecular FormulaC20H29ClN6
Molecular Weight388.95 g/mol
Exact Mass388.21
IUPAC Name4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCC(C)CCNc1cc(-c2nc(NC3CCC(N)CC3)ncc2Cl)ccn1
InChIInChI=1S/C20H29ClN6/c1-13(2)7-9-23-18-11-14(8-10-24-18)19-17(21)12-25-20(27-19)26-16-5-3-15(22)4-6-16/h8,10-13,15-16H,3-7,9,22H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyLUHHICVSESCZTO-UHFFFAOYSA-N
XLogP4.33
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.95
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 123154364) is 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is CC(C)CCNc1cc(-c2nc(NC3CCC(N)CC3)ncc2Cl)ccn1.
What is the InChIKey of 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is LUHHICVSESCZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6/c1-13(2)7-9-23-18-11-14(8-10-24-18)19-17(21)12-25-20(27-19)26-16-5-3-15(22)4-6-16/h8,10-13,15-16H,3-7,9,22H2,1-2H3,(H,23,24)(H,25,26,27).
What are the key properties of 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 388.95 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123154364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).