2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine

C18H31N5 — CID 171359017

IUPAC2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ccnc(NC[C@H]2CCCN(C3CCCCC3)C2)n1
InChIInChI=1S/C18H31N5/c1-2-19-17-10-11-20-18(22-17)21-13-15-7-6-12-23(14-15)16-8-4-3-5-9-16/h10-11,15-16H,2-9,12-14H2,1H3,(H2,19,20,21,22)/t15-/m1/s1
InChIKeyNLZLGQLEFDKJLE-OAHLLOKOSA-N
MW317.48 g/mol
LogP3.37
Rot. Bonds6

About 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine

2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine (PubChem CID 171359017) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
PubChem CID171359017
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ccnc(NC[C@H]2CCCN(C3CCCCC3)C2)n1
InChIInChI=1S/C18H31N5/c1-2-19-17-10-11-20-18(22-17)21-13-15-7-6-12-23(14-15)16-8-4-3-5-9-16/h10-11,15-16H,2-9,12-14H2,1H3,(H2,19,20,21,22)/t15-/m1/s1
InChIKeyNLZLGQLEFDKJLE-OAHLLOKOSA-N
XLogP3.37
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine (CID 171359017) is 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine is CCNc1ccnc(NC[C@H]2CCCN(C3CCCCC3)C2)n1.
What is the InChIKey of 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine?
The InChIKey is NLZLGQLEFDKJLE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H31N5/c1-2-19-17-10-11-20-18(22-17)21-13-15-7-6-12-23(14-15)16-8-4-3-5-9-16/h10-11,15-16H,2-9,12-14H2,1H3,(H2,19,20,21,22)/t15-/m1/s1.
What are the key properties of 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine?
2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine has a molecular weight of 317.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 171359017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).