methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate

C17H21N7O3 — CID 129019222

IUPACmethyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
SMILES[H]/N=C(\c1ccc2c(c1)ONC2NC(=O)OC)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C17H21N7O3/c1-8(2)22-16-12(14(19)20-7-21-16)13(18)9-4-5-10-11(6-9)27-24-15(10)23-17(25)26-3/h4-8,15,18,24H,1-3H3,(H,23,25)(H3,19,20,21,22)/b18-13+
InChIKeyYLPAJOMFCBAUNI-QGOAFFKASA-N
MW371.40 g/mol
LogP1.55
Rot. Bonds5

About methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate

methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate (PubChem CID 129019222) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
PubChem CID129019222
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Namemethyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
SMILES[H]/N=C(\c1ccc2c(c1)ONC2NC(=O)OC)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C17H21N7O3/c1-8(2)22-16-12(14(19)20-7-21-16)13(18)9-4-5-10-11(6-9)27-24-15(10)23-17(25)26-3/h4-8,15,18,24H,1-3H3,(H,23,25)(H3,19,20,21,22)/b18-13+
InChIKeyYLPAJOMFCBAUNI-QGOAFFKASA-N
XLogP1.55
TPSA147.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate?
The IUPAC name of methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate (CID 129019222) is methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate is [H]/N=C(\c1ccc2c(c1)ONC2NC(=O)OC)c1c(N)ncnc1NC(C)C.
What is the InChIKey of methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate?
The InChIKey is YLPAJOMFCBAUNI-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21N7O3/c1-8(2)22-16-12(14(19)20-7-21-16)13(18)9-4-5-10-11(6-9)27-24-15(10)23-17(25)26-3/h4-8,15,18,24H,1-3H3,(H,23,25)(H3,19,20,21,22)/b18-13+.
What are the key properties of methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate?
methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate has a molecular weight of 371.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate is sourced from PubChem (CID 129019222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).