2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile

C14H16ClN5O — CID 155227575

IUPAC2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
SMILESC[C@@H]1CN(c2cc(C#N)nc(Cl)n2)CCN1C(=O)C1CC1
InChIInChI=1S/C14H16ClN5O/c1-9-8-19(4-5-20(9)13(21)10-2-3-10)12-6-11(7-16)17-14(15)18-12/h6,9-10H,2-5,8H2,1H3/t9-/m1/s1
InChIKeyFNCYOSVNZFWYLM-SECBINFHSA-N
MW305.77 g/mol
LogP1.45
Rot. Bonds2

About 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile

2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 155227575) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
PubChem CID155227575
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
SMILESC[C@@H]1CN(c2cc(C#N)nc(Cl)n2)CCN1C(=O)C1CC1
InChIInChI=1S/C14H16ClN5O/c1-9-8-19(4-5-20(9)13(21)10-2-3-10)12-6-11(7-16)17-14(15)18-12/h6,9-10H,2-5,8H2,1H3/t9-/m1/s1
InChIKeyFNCYOSVNZFWYLM-SECBINFHSA-N
XLogP1.45
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile (CID 155227575) is 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile is C[C@@H]1CN(c2cc(C#N)nc(Cl)n2)CCN1C(=O)C1CC1.
What is the InChIKey of 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is FNCYOSVNZFWYLM-SECBINFHSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-9-8-19(4-5-20(9)13(21)10-2-3-10)12-6-11(7-16)17-14(15)18-12/h6,9-10H,2-5,8H2,1H3/t9-/m1/s1.
What are the key properties of 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile?
2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 305.77 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 155227575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).