[amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid

C15H14ClN5O2 — CID 123243529

IUPAC[amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1cc(-c2ccc(NC3CC3)c(Cl)c2)ncn1
InChIInChI=1S/C15H14ClN5O2/c16-10-5-8(1-4-11(10)20-9-2-3-9)12-6-13(19-7-18-12)14(17)21-15(22)23/h1,4-7,9,20H,2-3H2,(H2,17,21)(H,22,23)
InChIKeyCJIAXMJAGBCCJR-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.75
Rot. Bonds4

About [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid

[amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid (PubChem CID 123243529) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
PubChem CID123243529
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name[amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1cc(-c2ccc(NC3CC3)c(Cl)c2)ncn1
InChIInChI=1S/C15H14ClN5O2/c16-10-5-8(1-4-11(10)20-9-2-3-9)12-6-13(19-7-18-12)14(17)21-15(22)23/h1,4-7,9,20H,2-3H2,(H2,17,21)(H,22,23)
InChIKeyCJIAXMJAGBCCJR-UHFFFAOYSA-N
XLogP2.75
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid (CID 123243529) is [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid is NC(=NC(=O)O)c1cc(-c2ccc(NC3CC3)c(Cl)c2)ncn1.
What is the InChIKey of [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The InChIKey is CJIAXMJAGBCCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c16-10-5-8(1-4-11(10)20-9-2-3-9)12-6-13(19-7-18-12)14(17)21-15(22)23/h1,4-7,9,20H,2-3H2,(H2,17,21)(H,22,23).
What are the key properties of [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
[amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid has a molecular weight of 331.76 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-[3-chloro-4-(cyclopropylamino)phenyl]pyrimidin-4-yl]methylidene]carbamic acid is sourced from PubChem (CID 123243529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).