4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine

C14H19N5 — CID 116974949

IUPAC4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ncc(-c3ccc[nH]3)cn2)CC1
InChIInChI=1S/C14H19N5/c15-11-3-5-12(6-4-11)19-14-17-8-10(9-18-14)13-2-1-7-16-13/h1-2,7-9,11-12,16H,3-6,15H2,(H,17,18,19)
InChIKeyKTJILLALAMZRGM-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.15
Rot. Bonds3

About 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 116974949) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID116974949
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ncc(-c3ccc[nH]3)cn2)CC1
InChIInChI=1S/C14H19N5/c15-11-3-5-12(6-4-11)19-14-17-8-10(9-18-14)13-2-1-7-16-13/h1-2,7-9,11-12,16H,3-6,15H2,(H,17,18,19)
InChIKeyKTJILLALAMZRGM-UHFFFAOYSA-N
XLogP2.15
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 116974949) is 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ncc(-c3ccc[nH]3)cn2)CC1.
What is the InChIKey of 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is KTJILLALAMZRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c15-11-3-5-12(6-4-11)19-14-17-8-10(9-18-14)13-2-1-7-16-13/h1-2,7-9,11-12,16H,3-6,15H2,(H,17,18,19).
What are the key properties of 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 257.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 116974949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).