1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea

C23H27N5O2 — CID 148632224

IUPAC1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea
SMILESCc1cc(Oc2ccc(NC(=O)NC(C)C)c3ccccc23)nc(NCC2CC2)n1
InChIInChI=1S/C23H27N5O2/c1-14(2)25-23(29)27-19-10-11-20(18-7-5-4-6-17(18)19)30-21-12-15(3)26-22(28-21)24-13-16-8-9-16/h4-7,10-12,14,16H,8-9,13H2,1-3H3,(H,24,26,28)(H2,25,27,29)
InChIKeyNIJINRQMBMVLKL-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.08
Rot. Bonds7

About 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea

1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea (PubChem CID 148632224) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea
PubChem CID148632224
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea
SMILESCc1cc(Oc2ccc(NC(=O)NC(C)C)c3ccccc23)nc(NCC2CC2)n1
InChIInChI=1S/C23H27N5O2/c1-14(2)25-23(29)27-19-10-11-20(18-7-5-4-6-17(18)19)30-21-12-15(3)26-22(28-21)24-13-16-8-9-16/h4-7,10-12,14,16H,8-9,13H2,1-3H3,(H,24,26,28)(H2,25,27,29)
InChIKeyNIJINRQMBMVLKL-UHFFFAOYSA-N
XLogP5.08
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea (CID 148632224) is 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea is Cc1cc(Oc2ccc(NC(=O)NC(C)C)c3ccccc23)nc(NCC2CC2)n1.
What is the InChIKey of 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea?
The InChIKey is NIJINRQMBMVLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-14(2)25-23(29)27-19-10-11-20(18-7-5-4-6-17(18)19)30-21-12-15(3)26-22(28-21)24-13-16-8-9-16/h4-7,10-12,14,16H,8-9,13H2,1-3H3,(H,24,26,28)(H2,25,27,29).
What are the key properties of 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea?
1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea has a molecular weight of 405.50 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclopropylmethylamino)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]-3-propan-2-ylurea is sourced from PubChem (CID 148632224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).