[amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid

C19H20ClN5O2 — CID 123972289

IUPAC[amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
SMILESCC1CCCC=NC1c1ccc(-c2cc(C(N)=NC(=O)O)ncn2)cc1Cl
InChIInChI=1S/C19H20ClN5O2/c1-11-4-2-3-7-22-17(11)13-6-5-12(8-14(13)20)15-9-16(24-10-23-15)18(21)25-19(26)27/h5-11,17H,2-4H2,1H3,(H2,21,25)(H,26,27)
InChIKeyPHCSEQLABQTRSW-UHFFFAOYSA-N
MW385.86 g/mol
LogP4.11
Rot. Bonds3

About [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid

[amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid (PubChem CID 123972289) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
PubChem CID123972289
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name[amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
SMILESCC1CCCC=NC1c1ccc(-c2cc(C(N)=NC(=O)O)ncn2)cc1Cl
InChIInChI=1S/C19H20ClN5O2/c1-11-4-2-3-7-22-17(11)13-6-5-12(8-14(13)20)15-9-16(24-10-23-15)18(21)25-19(26)27/h5-11,17H,2-4H2,1H3,(H2,21,25)(H,26,27)
InChIKeyPHCSEQLABQTRSW-UHFFFAOYSA-N
XLogP4.11
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid (CID 123972289) is [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid is CC1CCCC=NC1c1ccc(-c2cc(C(N)=NC(=O)O)ncn2)cc1Cl.
What is the InChIKey of [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
The InChIKey is PHCSEQLABQTRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-11-4-2-3-7-22-17(11)13-6-5-12(8-14(13)20)15-9-16(24-10-23-15)18(21)25-19(26)27/h5-11,17H,2-4H2,1H3,(H2,21,25)(H,26,27).
What are the key properties of [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid?
[amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid has a molecular weight of 385.86 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-[3-chloro-4-(3-methyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)phenyl]pyrimidin-4-yl]methylidene]carbamic acid is sourced from PubChem (CID 123972289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).