N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

C23H21N7O2 — CID 10305055

IUPACN-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
SMILESNCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(/C(N)=N/O)ccc3c2)cc1
InChIInChI=1S/C23H21N7O2/c24-13-14-2-6-18(7-3-14)28-22(31)17-10-15-4-5-16(21(25)30-32)11-19(15)20(12-17)29-23-26-8-1-9-27-23/h1-12,32H,13,24H2,(H2,25,30)(H,28,31)(H,26,27,29)
InChIKeyICQMZIWOQSJVFD-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.18
Rot. Bonds6

About N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide (PubChem CID 10305055) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
PubChem CID10305055
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC NameN-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
SMILESNCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(/C(N)=N/O)ccc3c2)cc1
InChIInChI=1S/C23H21N7O2/c24-13-14-2-6-18(7-3-14)28-22(31)17-10-15-4-5-16(21(25)30-32)11-19(15)20(12-17)29-23-26-8-1-9-27-23/h1-12,32H,13,24H2,(H2,25,30)(H,28,31)(H,26,27,29)
InChIKeyICQMZIWOQSJVFD-UHFFFAOYSA-N
XLogP3.18
TPSA151.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide (CID 10305055) is N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide is NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(/C(N)=N/O)ccc3c2)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide?
The InChIKey is ICQMZIWOQSJVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c24-13-14-2-6-18(7-3-14)28-22(31)17-10-15-4-5-16(21(25)30-32)11-19(15)20(12-17)29-23-26-8-1-9-27-23/h1-12,32H,13,24H2,(H2,25,30)(H,28,31)(H,26,27,29).
What are the key properties of N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide?
N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide is sourced from PubChem (CID 10305055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).